2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide

C24H21ClN4O2S — CID 10027471

IUPAC2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1ccc(N2CCCCC2=O)cc1)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1
InChIInChI=1S/C24H21ClN4O2S/c25-21-11-10-20(32-21)23-27-18-9-6-16(13-19(18)28-23)24(31)26-14-15-4-7-17(8-5-15)29-12-2-1-3-22(29)30/h4-11,13H,1-3,12,14H2,(H,26,31)(H,27,28)
InChIKeyVDHKRDZLVXYTRJ-UHFFFAOYSA-N
MW464.98 g/mol
LogP5.39
Rot. Bonds5

About 2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide

2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 10027471) has the molecular formula C24H21ClN4O2S and a molecular weight of 464.98 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
PubChem CID10027471
Molecular FormulaC24H21ClN4O2S
Molecular Weight464.98 g/mol
Exact Mass464.11
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1ccc(N2CCCCC2=O)cc1)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1
InChIInChI=1S/C24H21ClN4O2S/c25-21-11-10-20(32-21)23-27-18-9-6-16(13-19(18)28-23)24(31)26-14-15-4-7-17(8-5-15)29-12-2-1-3-22(29)30/h4-11,13H,1-3,12,14H2,(H,26,31)(H,27,28)
InChIKeyVDHKRDZLVXYTRJ-UHFFFAOYSA-N
XLogP5.39
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide (CID 10027471) is 2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide is O=C(NCc1ccc(N2CCCCC2=O)cc1)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is VDHKRDZLVXYTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2S/c25-21-11-10-20(32-21)23-27-18-9-6-16(13-19(18)28-23)24(31)26-14-15-4-7-17(8-5-15)29-12-2-1-3-22(29)30/h4-11,13H,1-3,12,14H2,(H,26,31)(H,27,28).
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide?
2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 464.98 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 10027471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).